(S)-N-(1-(3-(2-(difluoromethyl)pyridin-4-yl)-1,2,4-oxadiazol-5-yl)ethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ID: ALA4754084

Chembl Id: CHEMBL4754084

PubChem CID: 155271993

Max Phase: Preclinical

Molecular Formula: C16H13F5N6O2

Molecular Weight: 416.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C(F)F)c2)no1

Standard InChI:  InChI=1S/C16H13F5N6O2/c1-7(23-14(28)10-6-11(16(19,20)21)25-27(10)2)15-24-13(26-29-15)8-3-4-22-9(5-8)12(17)18/h3-7,12H,1-2H3,(H,23,28)/t7-/m0/s1

Standard InChI Key:  MCURJTIQCCBRFF-ZETCQYMHSA-N

Alternative Forms

1. Parent:

   

   ALA4754084

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.31

Molecular Weight (Monoisotopic): 416.1020

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 98.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.64

CX Basic pKa: 0.20

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -2.14

References

1. Griffin AM,Kahlig KM,Hatch RJ,Hughes ZA,Chapman ML,Antonio B,Marron BE,Wittmann M,Martinez-Botella G.  (2021)  Discovery of the First Orally Available, Selective K1.1 Inhibitor: In Vitro and In Vivo Activity of an Oxadiazole Series.,  12  (4.0): [PMID:33859800] [10.1021/acsmedchemlett.0c00675]

Source

Source(1):

• Scientific Literature